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Theoretical description of halogen bonding – an insight based on the natural orbitals for chemical valence combined with the extended-transition-state method (ETS-NOCV)
In the present study we have characterized the halogen bonding in selected molecules H(3)N–ICF(3) (1-NH (3)), (PH(3))(2)C–ICF(3) (1-CPH (3)), C(3)H(7)Br–(IN(2)H(2)C(3))(2)C(6)H(4) (2-Br), H(2)–(IN(2)H(2)C(3))(2)C(6)H(4) (2-H (2) ) and Cl–(IC(6)F(5))(2)C(7)H(10)N(2)O(5) (3-Cl), containing from one ha...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Springer Berlin Heidelberg
2012
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3825488/ https://www.ncbi.nlm.nih.gov/pubmed/22669533 http://dx.doi.org/10.1007/s00894-012-1474-4 |